Accuracy

ti(o-s-c4h9)4   2908 Ti(O-s-C4H9)4

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    #  Species Formula
  2898 Ti(III)(CN)6 2T2gC6N6Ti
  2899 Titanium monoxideOTi
  2900 Titanium dioxideO2Ti
  2901 Ti(Cp)2(OC6H5)2C22H20O2Ti
  2902 Ti(Cp)2(2-MeC6H4O)2C24H24O2Ti
  2903 Ti(Cp)2(3-MeC6H4O)2C24H24O2Ti
  2904 Ti(Cp)2(4-MeC6H4O)2C24H24O2Ti
  2905 Ti(Cp)2(4-MeOC6H4)2C24H24O2Ti
  2906 Titanium tetraisopropoxideC12H28O4Ti
  2907 Titanium tetrapropoxideC12H28O4Ti
  2908 Ti(O-s-C4H9)4 C16H36O4Ti
  2909 Ti(O-t-butyl)4C16H36O4Ti
  2910 Titanium tetra-n-butoxideC16H36O4Ti
  2911 Ti(O-n-C5H11)4C20H44O4Ti
  2912 Ti(O-neo-C5H11)4C20H44O4Ti
  2913 Ti(Cp)2(O(CO)C6H5)2C24H20O4Ti
  2914 d1 [Ti(III)(H2O)6]3+ 2TgH12O6Ti
  2915 Ti(II)(H2O)6H12O6Ti
  2916 Ti(II)(H2O)6 (Geo)H12O6Ti
  2917 TiFFTi
  2918 Titanium(I) fluoride (Geo)FTi


ΔHf: -382.5 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 SHIFT=80 PULAY PM7
Ti(O-s-C4H9)4
 H=-382.50 HR=NIST
 Ti     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.78625375 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.36844532 +1  179.4388350 +1  180.0000000 +0     2     1     0
  C     1.53942515 +1  108.3922646 +1  -59.0284365 +1     3     2     1
  C     1.54687655 +1  109.1917632 +1  120.9448163 +1     3     2     4
  O     1.78651082 +1  108.4754146 +1  149.7003795 +1     1     2     4
  C     1.36871109 +1  177.4067871 +1   70.7090820 +1     6     1     2
  C     1.53991245 +1  108.4250332 +1   92.1333101 +1     7     6     5
  C     1.54687554 +1  109.2798229 +1  -28.6477696 +1     7     6     5
  O     1.78649771 +1  108.4670001 +1  119.6031525 +1     1     2     9
  C     1.36878298 +1  178.7154337 +1 -152.2099942 +1    10     1     2
  C     1.54682631 +1  109.1878130 +1  -80.6998593 +1    11    10     3
  C     1.53926875 +1  108.4548996 +1  158.3940445 +1    11    10     3
  O     1.78537583 +1  109.8761968 +1  120.7724164 +1     1     2    11
  C     1.36938871 +1  179.9007305 +1  142.0865183 +1    14     1     2
  C     1.53962500 +1  108.3300131 +1  -50.8325548 +1    15    14     7
  C     1.54671737 +1  109.2606829 +1 -171.6065693 +1    15    14     7
  C     1.52661080 +1  111.1078099 +1   76.6067163 +1     5     3     2
  C     1.52648465 +1  111.1598476 +1  -76.6981968 +1     9     7     6
  C     1.52651622 +1  111.1797474 +1   76.7634781 +1    12    11    10
  C     1.52653237 +1  111.1909037 +1  -77.8826638 +1    17    15    14
  H     1.11865229 +1  106.6694468 +1   86.3232628 +1     3     2    18
  H     1.09139812 +1  111.5544191 +1 -176.4237671 +1     4     3     2
  H     1.09599589 +1  110.9145360 +1   62.4041966 +1     4     3     2
  H     1.09660178 +1  110.4441472 +1  -55.9425499 +1     4     3     2
  H     1.10352406 +1  109.7650479 +1 -161.1020991 +1     5     3     2
  H     1.10768880 +1  109.0911749 +1  -45.0790519 +1     5     3     2
  H     1.11833057 +1  106.6616929 +1  -86.4567424 +1     7     6    19
  H     1.09151632 +1  111.5142763 +1  176.2358601 +1     8     7     6
  H     1.09663900 +1  110.4431970 +1   55.8134648 +1     8     7     6
  H     1.09590531 +1  110.9487943 +1  -62.6051291 +1     8     7     6
  H     1.10358937 +1  109.7416853 +1  161.0026913 +1     9     7     6
  H     1.10770223 +1  109.1379574 +1   44.9444504 +1     9     7     6
  H     1.11863781 +1  106.6183490 +1   86.3207623 +1    11    10    20
  H     1.10359290 +1  109.7728235 +1 -160.8907247 +1    12    11    10
  H     1.10766938 +1  109.0783553 +1  -44.8366635 +1    12    11    10
  H     1.09148538 +1  111.5355354 +1 -176.2966202 +1    13    11    10
  H     1.09579058 +1  110.9588213 +1   62.5479508 +1    13    11    10
  H     1.09682413 +1  110.4763637 +1  -55.8286395 +1    13    11    10
  H     1.11828217 +1  106.7417747 +1  -86.2426040 +1    15    14    21
  H     1.09134121 +1  111.5491136 +1  176.2980117 +1    16    15    14
  H     1.09695045 +1  110.4313970 +1   55.8646551 +1    16    15    14
  H     1.09573275 +1  110.9374470 +1  -62.5155122 +1    16    15    14
  H     1.10363208 +1  109.7927807 +1  159.7760031 +1    17    15    14
  H     1.10764350 +1  109.0720497 +1   43.7385327 +1    17    15    14
  H     1.09462291 +1  111.3968701 +1 -176.5851470 +1    18     5     3
  H     1.09503679 +1  111.6712342 +1   62.8110070 +1    18     5     3
  H     1.09881881 +1  111.0861146 +1  -56.8810084 +1    18     5     3
  H     1.09457015 +1  111.3723854 +1  176.6657699 +1    19     9     7
  H     1.09893001 +1  111.0187473 +1   57.1013518 +1    19     9     7
  H     1.09468534 +1  111.7160457 +1  -62.7005186 +1    19     9     7
  H     1.09445068 +1  111.3890045 +1 -176.5838103 +1    20    12    11
  H     1.09475550 +1  111.7236588 +1   62.7481957 +1    20    12    11
  H     1.09969173 +1  111.0492829 +1  -57.0290861 +1    20    12    11
  H     1.09466853 +1  111.3542812 +1  176.9244408 +1    21    17    15
  H     1.09891394 +1  111.0017410 +1   57.3962085 +1    21    17    15
  H     1.09476724 +1  111.7043215 +1  -62.4701677 +1    21    17    15